methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

C21H25N5O2 — CID 86964216

IUPACmethyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N(Cc3ccc(C(C)C)cc3)C3CC3)ncnc21
InChIInChI=1S/C21H25N5O2/c1-14(2)16-6-4-15(5-7-16)11-25(17-8-9-17)20-18-10-24-26(12-19(27)28-3)21(18)23-13-22-20/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3
InChIKeyCYUSDQYHKWOQRH-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.29
Rot. Bonds7

About methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (PubChem CID 86964216) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
PubChem CID86964216
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Namemethyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N(Cc3ccc(C(C)C)cc3)C3CC3)ncnc21
InChIInChI=1S/C21H25N5O2/c1-14(2)16-6-4-15(5-7-16)11-25(17-8-9-17)20-18-10-24-26(12-19(27)28-3)21(18)23-13-22-20/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3
InChIKeyCYUSDQYHKWOQRH-UHFFFAOYSA-N
XLogP3.29
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 97250179
methyl 2-[4-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133431118
methyl 2-[4-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 95775292
methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 96542169
3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol
CID 14256770
methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 119035225
methyl 2-[4-[(2-chloro-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133308021
methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133362047
methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86777702
2-[4-(diethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 95112936
methyl 2-[4-[(2,2-dimethyl-1-phenylpropyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133349842
methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86964224

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (CID 86964216) is methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(N(Cc3ccc(C(C)C)cc3)C3CC3)ncnc21.
What is the InChIKey of methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The InChIKey is CYUSDQYHKWOQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14(2)16-6-4-15(5-7-16)11-25(17-8-9-17)20-18-10-24-26(12-19(27)28-3)21(18)23-13-22-20/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3.
What are the key properties of methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate has a molecular weight of 379.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 86964216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).